N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C21H17BrN2O2S2 — CID 3599149

About N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 3599149) has the molecular formula C21H17BrN2O2S2 and a molecular weight of 473.42 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 3599149
• Molecular Formula: C21H17BrN2O2S2
• Molecular Weight: 473.42 g/mol
• Exact Mass: 471.99
• IUPAC Name: N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
• SMILES: CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccccc2Br)C1=O
• InChI: InChI=1S/C21H17BrN2O2S2/c1-14(11-15-7-3-2-4-8-15)12-18-20(26)24(21(27)28-18)13-19(25)23-17-10-6-5-9-16(17)22/h2-12H,13H2,1H3,(H,23,25)
• InChIKey: HUNXZDZPSMLBQK-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.42
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 3599149) is N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)Nc2ccccc2Br)C1=O.

What is the InChIKey of N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is HUNXZDZPSMLBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O2S2/c1-14(11-15-7-3-2-4-8-15)12-18-20(26)24(21(27)28-18)13-19(25)23-17-10-6-5-9-16(17)22/h2-12H,13H2,1H3,(H,23,25).

What are the key properties of N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?

N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 473.42 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 3599149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).